data_50827 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50827 _Entry.Title ; Amide NH assignments of the S221C mutant of the armadillo designed protein YM4A tagged with the diamagnetic PCS tag Lu-4R4S-DOTA-M8 and their corresponding PCSs upon tagging with the paramagnetic tag Tm-4R4S_DOTA-M8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-13 _Entry.Accession_date 2021-03-13 _Entry.Last_release_date 2021-03-14 _Entry.Original_release_date 2021-03-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; This repository contains NMR data relative to the paper "An automated iterative approach for protein structure refinement using pseudocontact shifts" by Stefano Cucuzza et al. The reported NMR data are related to the designed armadillo repeat protein YM4A, containing four identical internal modules ("M") and flanked at the N-terminal by a third generation yeast-derived cap ("Y") and at the C-terminal by a third generation artificial cap ("A"). The S221C mutant was tagged through the cysteine with a diamagnetic tag Lu-4R4S-DOTA-M8, for which we report the "assigned chemical shifts" of amide NH, and then with the paramagnetic version Tm-4R4S-DOTA-M8, which triggered the PCSs reported as .npc format. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Stefano Cucuzza . . . 0000-0002-5655-6505 50827 2 Peter Guntert . . . 0000-0002-2911-7574 50827 3 Andreas Pluckthun . . . 0000-0003-4191-5306 50827 4 Oliver Zerbe . . . 0000-0003-0475-438X 50827 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50827 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 222 50827 '1H chemical shifts' 221 50827 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-14 2021-03-13 update BMRB 'update entry citation' 50827 1 . . 2021-08-09 2021-03-13 original author 'original release' 50827 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50824 'S95C YMA:Lu/Tm-4R4S-DOTA-M8' 50827 BMRB 50825 'S53C YMA:Lu/Tm-4R4S-DOTA-M8' 50827 BMRB 50826 'S20C YMA:Lu/Tm-4R4S-DOTA-M8' 50827 BMRB 50828 'S137C YM4A:Lu/Tm-4R4S-DOTA-M8' 50827 BMRB 50829 'Q50C YM4A:Lu/Tm-4R4S-DOTA-M8' 50827 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50827 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34338940 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An automated iterative approach for protein structure refinement using pseudocontact shifts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 75 _Citation.Journal_issue 8-9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 319 _Citation.Page_last 334 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Stefano Cucuzza . . . . 50827 1 2 Peter Guntert . . . . 50827 1 3 Andreas Pluckthun . . . . 50827 1 4 Oliver Zerbe . . . . 50827 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Pseudocontact shift, NMR, Armadillo repeat protein, structure refinement' 50827 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50827 _Assembly.ID 1 _Assembly.Name S221C_YM4A:Lu/Tm-4R4S-DOTA-M8 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 25425.59 _Assembly.Enzyme_commission_number . _Assembly.Details ; The protein was tagged through the cysteine with a diamagnetic tag Lu-4R4S-DOTA-M8, for which we report the "assigned chemical shifts" of amide NH, and then with the paramagnetic version Tm-4R4S-DOTA-M8, which triggered the PCSs. This entry is missing ligand and/or non-standard residue chemical compound information. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 S221C_YM4A 1 $entity_1 . . yes native no no . . . 50827 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50827 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GELPQMVQQLNSPDQQELQS ALRKLSQIASGGNEQIQAVI DAGALPALVQLLSSPNEQIL QEALWALSNIASGGNEQIQA VIDAGALPALVQLLSSPNEQ ILQEALWALSNIASGGNEQI QAVIDAGALPALVQLLSSPN EQILQEALWALSNIASGGNE QIQAVIDAGALPALVQLLSS PNEQILQEALWALSNIASGG NEQKQAVKEAGALEKLEQLQ CHENEKIQKEAQEALEKLQS H ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 241 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50827 1 2 . GLU . 50827 1 3 . LEU . 50827 1 4 . PRO . 50827 1 5 . GLN . 50827 1 6 . MET . 50827 1 7 . VAL . 50827 1 8 . GLN . 50827 1 9 . GLN . 50827 1 10 . LEU . 50827 1 11 . ASN . 50827 1 12 . SER . 50827 1 13 . PRO . 50827 1 14 . ASP . 50827 1 15 . GLN . 50827 1 16 . GLN . 50827 1 17 . GLU . 50827 1 18 . LEU . 50827 1 19 . GLN . 50827 1 20 . SER . 50827 1 21 . ALA . 50827 1 22 . LEU . 50827 1 23 . ARG . 50827 1 24 . LYS . 50827 1 25 . LEU . 50827 1 26 . SER . 50827 1 27 . GLN . 50827 1 28 . ILE . 50827 1 29 . ALA . 50827 1 30 . SER . 50827 1 31 . GLY . 50827 1 32 . GLY . 50827 1 33 . ASN . 50827 1 34 . GLU . 50827 1 35 . GLN . 50827 1 36 . ILE . 50827 1 37 . GLN . 50827 1 38 . ALA . 50827 1 39 . VAL . 50827 1 40 . ILE . 50827 1 41 . ASP . 50827 1 42 . ALA . 50827 1 43 . GLY . 50827 1 44 . ALA . 50827 1 45 . LEU . 50827 1 46 . PRO . 50827 1 47 . ALA . 50827 1 48 . LEU . 50827 1 49 . VAL . 50827 1 50 . GLN . 50827 1 51 . LEU . 50827 1 52 . LEU . 50827 1 53 . SER . 50827 1 54 . SER . 50827 1 55 . PRO . 50827 1 56 . ASN . 50827 1 57 . GLU . 50827 1 58 . GLN . 50827 1 59 . ILE . 50827 1 60 . LEU . 50827 1 61 . GLN . 50827 1 62 . GLU . 50827 1 63 . ALA . 50827 1 64 . LEU . 50827 1 65 . TRP . 50827 1 66 . ALA . 50827 1 67 . LEU . 50827 1 68 . SER . 50827 1 69 . ASN . 50827 1 70 . ILE . 50827 1 71 . ALA . 50827 1 72 . SER . 50827 1 73 . GLY . 50827 1 74 . GLY . 50827 1 75 . ASN . 50827 1 76 . GLU . 50827 1 77 . GLN . 50827 1 78 . ILE . 50827 1 79 . GLN . 50827 1 80 . ALA . 50827 1 81 . VAL . 50827 1 82 . ILE . 50827 1 83 . ASP . 50827 1 84 . ALA . 50827 1 85 . GLY . 50827 1 86 . ALA . 50827 1 87 . LEU . 50827 1 88 . PRO . 50827 1 89 . ALA . 50827 1 90 . LEU . 50827 1 91 . VAL . 50827 1 92 . GLN . 50827 1 93 . LEU . 50827 1 94 . LEU . 50827 1 95 . SER . 50827 1 96 . SER . 50827 1 97 . PRO . 50827 1 98 . ASN . 50827 1 99 . GLU . 50827 1 100 . GLN . 50827 1 101 . ILE . 50827 1 102 . LEU . 50827 1 103 . GLN . 50827 1 104 . GLU . 50827 1 105 . ALA . 50827 1 106 . LEU . 50827 1 107 . TRP . 50827 1 108 . ALA . 50827 1 109 . LEU . 50827 1 110 . SER . 50827 1 111 . ASN . 50827 1 112 . ILE . 50827 1 113 . ALA . 50827 1 114 . SER . 50827 1 115 . GLY . 50827 1 116 . GLY . 50827 1 117 . ASN . 50827 1 118 . GLU . 50827 1 119 . GLN . 50827 1 120 . ILE . 50827 1 121 . GLN . 50827 1 122 . ALA . 50827 1 123 . VAL . 50827 1 124 . ILE . 50827 1 125 . ASP . 50827 1 126 . ALA . 50827 1 127 . GLY . 50827 1 128 . ALA . 50827 1 129 . LEU . 50827 1 130 . PRO . 50827 1 131 . ALA . 50827 1 132 . LEU . 50827 1 133 . VAL . 50827 1 134 . GLN . 50827 1 135 . LEU . 50827 1 136 . LEU . 50827 1 137 . SER . 50827 1 138 . SER . 50827 1 139 . PRO . 50827 1 140 . ASN . 50827 1 141 . GLU . 50827 1 142 . GLN . 50827 1 143 . ILE . 50827 1 144 . LEU . 50827 1 145 . GLN . 50827 1 146 . GLU . 50827 1 147 . ALA . 50827 1 148 . LEU . 50827 1 149 . TRP . 50827 1 150 . ALA . 50827 1 151 . LEU . 50827 1 152 . SER . 50827 1 153 . ASN . 50827 1 154 . ILE . 50827 1 155 . ALA . 50827 1 156 . SER . 50827 1 157 . GLY . 50827 1 158 . GLY . 50827 1 159 . ASN . 50827 1 160 . GLU . 50827 1 161 . GLN . 50827 1 162 . ILE . 50827 1 163 . GLN . 50827 1 164 . ALA . 50827 1 165 . VAL . 50827 1 166 . ILE . 50827 1 167 . ASP . 50827 1 168 . ALA . 50827 1 169 . GLY . 50827 1 170 . ALA . 50827 1 171 . LEU . 50827 1 172 . PRO . 50827 1 173 . ALA . 50827 1 174 . LEU . 50827 1 175 . VAL . 50827 1 176 . GLN . 50827 1 177 . LEU . 50827 1 178 . LEU . 50827 1 179 . SER . 50827 1 180 . SER . 50827 1 181 . PRO . 50827 1 182 . ASN . 50827 1 183 . GLU . 50827 1 184 . GLN . 50827 1 185 . ILE . 50827 1 186 . LEU . 50827 1 187 . GLN . 50827 1 188 . GLU . 50827 1 189 . ALA . 50827 1 190 . LEU . 50827 1 191 . TRP . 50827 1 192 . ALA . 50827 1 193 . LEU . 50827 1 194 . SER . 50827 1 195 . ASN . 50827 1 196 . ILE . 50827 1 197 . ALA . 50827 1 198 . SER . 50827 1 199 . GLY . 50827 1 200 . GLY . 50827 1 201 . ASN . 50827 1 202 . GLU . 50827 1 203 . GLN . 50827 1 204 . LYS . 50827 1 205 . GLN . 50827 1 206 . ALA . 50827 1 207 . VAL . 50827 1 208 . LYS . 50827 1 209 . GLU . 50827 1 210 . ALA . 50827 1 211 . GLY . 50827 1 212 . ALA . 50827 1 213 . LEU . 50827 1 214 . GLU . 50827 1 215 . LYS . 50827 1 216 . LEU . 50827 1 217 . GLU . 50827 1 218 . GLN . 50827 1 219 . LEU . 50827 1 220 . GLN . 50827 1 221 . CYS . 50827 1 222 . HIS . 50827 1 223 . GLU . 50827 1 224 . ASN . 50827 1 225 . GLU . 50827 1 226 . LYS . 50827 1 227 . ILE . 50827 1 228 . GLN . 50827 1 229 . LYS . 50827 1 230 . GLU . 50827 1 231 . ALA . 50827 1 232 . GLN . 50827 1 233 . GLU . 50827 1 234 . ALA . 50827 1 235 . LEU . 50827 1 236 . GLU . 50827 1 237 . LYS . 50827 1 238 . LEU . 50827 1 239 . GLN . 50827 1 240 . SER . 50827 1 241 . HIS . 50827 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50827 1 . GLU 2 2 50827 1 . LEU 3 3 50827 1 . PRO 4 4 50827 1 . GLN 5 5 50827 1 . MET 6 6 50827 1 . VAL 7 7 50827 1 . GLN 8 8 50827 1 . GLN 9 9 50827 1 . LEU 10 10 50827 1 . ASN 11 11 50827 1 . SER 12 12 50827 1 . PRO 13 13 50827 1 . ASP 14 14 50827 1 . GLN 15 15 50827 1 . GLN 16 16 50827 1 . GLU 17 17 50827 1 . LEU 18 18 50827 1 . GLN 19 19 50827 1 . SER 20 20 50827 1 . ALA 21 21 50827 1 . LEU 22 22 50827 1 . ARG 23 23 50827 1 . LYS 24 24 50827 1 . LEU 25 25 50827 1 . SER 26 26 50827 1 . GLN 27 27 50827 1 . ILE 28 28 50827 1 . ALA 29 29 50827 1 . SER 30 30 50827 1 . GLY 31 31 50827 1 . GLY 32 32 50827 1 . ASN 33 33 50827 1 . GLU 34 34 50827 1 . GLN 35 35 50827 1 . ILE 36 36 50827 1 . GLN 37 37 50827 1 . ALA 38 38 50827 1 . VAL 39 39 50827 1 . ILE 40 40 50827 1 . ASP 41 41 50827 1 . ALA 42 42 50827 1 . GLY 43 43 50827 1 . ALA 44 44 50827 1 . LEU 45 45 50827 1 . PRO 46 46 50827 1 . ALA 47 47 50827 1 . LEU 48 48 50827 1 . VAL 49 49 50827 1 . GLN 50 50 50827 1 . LEU 51 51 50827 1 . LEU 52 52 50827 1 . SER 53 53 50827 1 . SER 54 54 50827 1 . PRO 55 55 50827 1 . ASN 56 56 50827 1 . GLU 57 57 50827 1 . GLN 58 58 50827 1 . ILE 59 59 50827 1 . LEU 60 60 50827 1 . GLN 61 61 50827 1 . GLU 62 62 50827 1 . ALA 63 63 50827 1 . LEU 64 64 50827 1 . TRP 65 65 50827 1 . ALA 66 66 50827 1 . LEU 67 67 50827 1 . SER 68 68 50827 1 . ASN 69 69 50827 1 . ILE 70 70 50827 1 . ALA 71 71 50827 1 . SER 72 72 50827 1 . GLY 73 73 50827 1 . GLY 74 74 50827 1 . ASN 75 75 50827 1 . GLU 76 76 50827 1 . GLN 77 77 50827 1 . ILE 78 78 50827 1 . GLN 79 79 50827 1 . ALA 80 80 50827 1 . VAL 81 81 50827 1 . ILE 82 82 50827 1 . ASP 83 83 50827 1 . ALA 84 84 50827 1 . GLY 85 85 50827 1 . ALA 86 86 50827 1 . LEU 87 87 50827 1 . PRO 88 88 50827 1 . ALA 89 89 50827 1 . LEU 90 90 50827 1 . VAL 91 91 50827 1 . GLN 92 92 50827 1 . LEU 93 93 50827 1 . LEU 94 94 50827 1 . SER 95 95 50827 1 . SER 96 96 50827 1 . PRO 97 97 50827 1 . ASN 98 98 50827 1 . GLU 99 99 50827 1 . GLN 100 100 50827 1 . ILE 101 101 50827 1 . LEU 102 102 50827 1 . GLN 103 103 50827 1 . GLU 104 104 50827 1 . ALA 105 105 50827 1 . LEU 106 106 50827 1 . TRP 107 107 50827 1 . ALA 108 108 50827 1 . LEU 109 109 50827 1 . SER 110 110 50827 1 . ASN 111 111 50827 1 . ILE 112 112 50827 1 . ALA 113 113 50827 1 . SER 114 114 50827 1 . GLY 115 115 50827 1 . GLY 116 116 50827 1 . ASN 117 117 50827 1 . GLU 118 118 50827 1 . GLN 119 119 50827 1 . ILE 120 120 50827 1 . GLN 121 121 50827 1 . ALA 122 122 50827 1 . VAL 123 123 50827 1 . ILE 124 124 50827 1 . ASP 125 125 50827 1 . ALA 126 126 50827 1 . GLY 127 127 50827 1 . ALA 128 128 50827 1 . LEU 129 129 50827 1 . PRO 130 130 50827 1 . ALA 131 131 50827 1 . LEU 132 132 50827 1 . VAL 133 133 50827 1 . GLN 134 134 50827 1 . LEU 135 135 50827 1 . LEU 136 136 50827 1 . SER 137 137 50827 1 . SER 138 138 50827 1 . PRO 139 139 50827 1 . ASN 140 140 50827 1 . GLU 141 141 50827 1 . GLN 142 142 50827 1 . ILE 143 143 50827 1 . LEU 144 144 50827 1 . GLN 145 145 50827 1 . GLU 146 146 50827 1 . ALA 147 147 50827 1 . LEU 148 148 50827 1 . TRP 149 149 50827 1 . ALA 150 150 50827 1 . LEU 151 151 50827 1 . SER 152 152 50827 1 . ASN 153 153 50827 1 . ILE 154 154 50827 1 . ALA 155 155 50827 1 . SER 156 156 50827 1 . GLY 157 157 50827 1 . GLY 158 158 50827 1 . ASN 159 159 50827 1 . GLU 160 160 50827 1 . GLN 161 161 50827 1 . ILE 162 162 50827 1 . GLN 163 163 50827 1 . ALA 164 164 50827 1 . VAL 165 165 50827 1 . ILE 166 166 50827 1 . ASP 167 167 50827 1 . ALA 168 168 50827 1 . GLY 169 169 50827 1 . ALA 170 170 50827 1 . LEU 171 171 50827 1 . PRO 172 172 50827 1 . ALA 173 173 50827 1 . LEU 174 174 50827 1 . VAL 175 175 50827 1 . GLN 176 176 50827 1 . LEU 177 177 50827 1 . LEU 178 178 50827 1 . SER 179 179 50827 1 . SER 180 180 50827 1 . PRO 181 181 50827 1 . ASN 182 182 50827 1 . GLU 183 183 50827 1 . GLN 184 184 50827 1 . ILE 185 185 50827 1 . LEU 186 186 50827 1 . GLN 187 187 50827 1 . GLU 188 188 50827 1 . ALA 189 189 50827 1 . LEU 190 190 50827 1 . TRP 191 191 50827 1 . ALA 192 192 50827 1 . LEU 193 193 50827 1 . SER 194 194 50827 1 . ASN 195 195 50827 1 . ILE 196 196 50827 1 . ALA 197 197 50827 1 . SER 198 198 50827 1 . GLY 199 199 50827 1 . GLY 200 200 50827 1 . ASN 201 201 50827 1 . GLU 202 202 50827 1 . GLN 203 203 50827 1 . LYS 204 204 50827 1 . GLN 205 205 50827 1 . ALA 206 206 50827 1 . VAL 207 207 50827 1 . LYS 208 208 50827 1 . GLU 209 209 50827 1 . ALA 210 210 50827 1 . GLY 211 211 50827 1 . ALA 212 212 50827 1 . LEU 213 213 50827 1 . GLU 214 214 50827 1 . LYS 215 215 50827 1 . LEU 216 216 50827 1 . GLU 217 217 50827 1 . GLN 218 218 50827 1 . LEU 219 219 50827 1 . GLN 220 220 50827 1 . CYS 221 221 50827 1 . HIS 222 222 50827 1 . GLU 223 223 50827 1 . ASN 224 224 50827 1 . GLU 225 225 50827 1 . LYS 226 226 50827 1 . ILE 227 227 50827 1 . GLN 228 228 50827 1 . LYS 229 229 50827 1 . GLU 230 230 50827 1 . ALA 231 231 50827 1 . GLN 232 232 50827 1 . GLU 233 233 50827 1 . ALA 234 234 50827 1 . LEU 235 235 50827 1 . GLU 236 236 50827 1 . LYS 237 237 50827 1 . LEU 238 238 50827 1 . GLN 239 239 50827 1 . SER 240 240 50827 1 . HIS 241 241 50827 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50827 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21 DE3 . . . . . . . . . . . 50827 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50827 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . plasmid . . pEM3BT2 . . . 50827 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50827 _Sample.ID 1 _Sample.Name S221C_YM4A_Lu _Sample.Type solution _Sample.Sub_type . _Sample.Details 'S221C YM4A mutant tagged with the diamagnetic tag Lu-4R4S-DOTA-M8' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S221C_YM4A '[U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 50827 1 2 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 50827 1 3 trimethylsilylpropanoate 'natural abundance' . . . . . . 2 . . mM . . . . 50827 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50827 _Sample.ID 2 _Sample.Name S221C_YM4A_Tm _Sample.Type solution _Sample.Sub_type . _Sample.Details 'S221C YM4A mutant tagged with the paramagnetic tag Tm-4R4S-DOTA-M8' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S221C_YMA '[U-99% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 50827 2 2 Na2HPO4 'natural abundance' . . . . . . 20 . . mM . . . . 50827 2 3 trimethylsilylpropanoate 'natural abundance' . . . . . . 2 . . mM . . . . 50827 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50827 _Sample_condition_list.ID 1 _Sample_condition_list.Name Standard_conditions _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 50827 1 pressure 1 . atm 50827 1 temperature 293 . K 50827 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50827 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50827 1 processing . 50827 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50827 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50827 2 'data analysis' . 50827 2 'peak picking' . 50827 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50827 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV601 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50827 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50827 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50827 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50827 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50827 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name TMSP_internal_referencing _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMPS protons . . . . ppm 0 internal direct 1 . . . . . 50827 1 N 15 TMPS nitrogen . . . . ppm 0 internal direct 1 . . . . . 50827 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50827 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name S221C_YM4A_Lu _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.002 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.005 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Backbone amide NH assignments of the S221C YM4A mutant tagged with the diamagnetic tag Lu-4R4S-DOTA-M8.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50827 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50827 1 2 $software_2 . . 50827 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 LEU H H 1 8.856 0.000 . 1 . . . . . 3 LEU H . 50827 1 2 . 1 . 1 3 3 LEU N N 15 121.749 0.000 . 1 . . . . . 3 LEU N . 50827 1 3 . 1 . 1 5 5 GLN H H 1 7.652 0.000 . 1 . . . . . 5 GLN H . 50827 1 4 . 1 . 1 5 5 GLN N N 15 117.203 0.000 . 1 . . . . . 5 GLN N . 50827 1 5 . 1 . 1 6 6 MET H H 1 7.869 0.000 . 1 . . . . . 6 MET H . 50827 1 6 . 1 . 1 6 6 MET N N 15 120.125 0.000 . 1 . . . . . 6 MET N . 50827 1 7 . 1 . 1 7 7 VAL H H 1 7.890 0.000 . 1 . . . . . 7 VAL H . 50827 1 8 . 1 . 1 7 7 VAL N N 15 116.923 0.000 . 1 . . . . . 7 VAL N . 50827 1 9 . 1 . 1 8 8 GLN H H 1 7.744 0.000 . 1 . . . . . 8 GLN H . 50827 1 10 . 1 . 1 8 8 GLN N N 15 119.682 0.000 . 1 . . . . . 8 GLN N . 50827 1 11 . 1 . 1 9 9 GLN H H 1 7.782 0.000 . 1 . . . . . 9 GLN H . 50827 1 12 . 1 . 1 9 9 GLN N N 15 118.755 0.000 . 1 . . . . . 9 GLN N . 50827 1 13 . 1 . 1 10 10 LEU H H 1 7.563 0.000 . 1 . . . . . 10 LEU H . 50827 1 14 . 1 . 1 10 10 LEU N N 15 117.276 0.000 . 1 . . . . . 10 LEU N . 50827 1 15 . 1 . 1 11 11 ASN H H 1 7.438 0.000 . 1 . . . . . 11 ASN H . 50827 1 16 . 1 . 1 11 11 ASN N N 15 113.993 0.000 . 1 . . . . . 11 ASN N . 50827 1 17 . 1 . 1 12 12 SER H H 1 7.239 0.000 . 1 . . . . . 12 SER H . 50827 1 18 . 1 . 1 12 12 SER N N 15 116.419 0.000 . 1 . . . . . 12 SER N . 50827 1 19 . 1 . 1 14 14 ASP H H 1 8.421 0.000 . 1 . . . . . 14 ASP H . 50827 1 20 . 1 . 1 14 14 ASP N N 15 122.300 0.000 . 1 . . . . . 14 ASP N . 50827 1 21 . 1 . 1 15 15 GLN H H 1 8.985 0.000 . 1 . . . . . 15 GLN H . 50827 1 22 . 1 . 1 15 15 GLN N N 15 125.994 0.000 . 1 . . . . . 15 GLN N . 50827 1 23 . 1 . 1 16 16 GLN H H 1 8.312 0.000 . 1 . . . . . 16 GLN H . 50827 1 24 . 1 . 1 16 16 GLN N N 15 118.611 0.000 . 1 . . . . . 16 GLN N . 50827 1 25 . 1 . 1 17 17 GLU H H 1 7.957 0.000 . 1 . . . . . 17 GLU H . 50827 1 26 . 1 . 1 17 17 GLU N N 15 123.114 0.000 . 1 . . . . . 17 GLU N . 50827 1 27 . 1 . 1 18 18 LEU H H 1 8.294 0.000 . 1 . . . . . 18 LEU H . 50827 1 28 . 1 . 1 18 18 LEU N N 15 122.074 0.000 . 1 . . . . . 18 LEU N . 50827 1 29 . 1 . 1 19 19 GLN H H 1 8.376 0.000 . 1 . . . . . 19 GLN H . 50827 1 30 . 1 . 1 19 19 GLN N N 15 116.991 0.000 . 1 . . . . . 19 GLN N . 50827 1 31 . 1 . 1 20 20 SER H H 1 8.020 0.000 . 1 . . . . . 20 SER H . 50827 1 32 . 1 . 1 20 20 SER N N 15 114.168 0.000 . 1 . . . . . 20 SER N . 50827 1 33 . 1 . 1 21 21 ALA H H 1 7.950 0.000 . 1 . . . . . 21 ALA H . 50827 1 34 . 1 . 1 21 21 ALA N N 15 125.352 0.000 . 1 . . . . . 21 ALA N . 50827 1 35 . 1 . 1 22 22 LEU H H 1 8.488 0.000 . 1 . . . . . 22 LEU H . 50827 1 36 . 1 . 1 22 22 LEU N N 15 118.680 0.000 . 1 . . . . . 22 LEU N . 50827 1 37 . 1 . 1 23 23 ARG H H 1 8.130 0.000 . 1 . . . . . 23 ARG H . 50827 1 38 . 1 . 1 23 23 ARG N N 15 118.944 0.000 . 1 . . . . . 23 ARG N . 50827 1 39 . 1 . 1 24 24 LYS H H 1 7.734 0.000 . 1 . . . . . 24 LYS H . 50827 1 40 . 1 . 1 24 24 LYS N N 15 119.786 0.000 . 1 . . . . . 24 LYS N . 50827 1 41 . 1 . 1 25 25 LEU H H 1 8.615 0.000 . 1 . . . . . 25 LEU H . 50827 1 42 . 1 . 1 25 25 LEU N N 15 120.843 0.000 . 1 . . . . . 25 LEU N . 50827 1 43 . 1 . 1 26 26 SER H H 1 8.643 0.000 . 1 . . . . . 26 SER H . 50827 1 44 . 1 . 1 26 26 SER N N 15 115.030 0.000 . 1 . . . . . 26 SER N . 50827 1 45 . 1 . 1 27 27 GLN H H 1 7.778 0.000 . 1 . . . . . 27 GLN H . 50827 1 46 . 1 . 1 27 27 GLN N N 15 120.349 0.000 . 1 . . . . . 27 GLN N . 50827 1 47 . 1 . 1 28 28 ILE H H 1 8.312 0.000 . 1 . . . . . 28 ILE H . 50827 1 48 . 1 . 1 28 28 ILE N N 15 123.093 0.000 . 1 . . . . . 28 ILE N . 50827 1 49 . 1 . 1 29 29 ALA H H 1 8.400 0.000 . 1 . . . . . 29 ALA H . 50827 1 50 . 1 . 1 29 29 ALA N N 15 119.516 0.000 . 1 . . . . . 29 ALA N . 50827 1 51 . 1 . 1 30 30 SER H H 1 7.389 0.000 . 1 . . . . . 30 SER H . 50827 1 52 . 1 . 1 30 30 SER N N 15 110.469 0.000 . 1 . . . . . 30 SER N . 50827 1 53 . 1 . 1 31 31 GLY H H 1 7.979 0.000 . 1 . . . . . 31 GLY H . 50827 1 54 . 1 . 1 31 31 GLY N N 15 108.969 0.000 . 1 . . . . . 31 GLY N . 50827 1 55 . 1 . 1 32 32 GLY H H 1 8.081 0.000 . 1 . . . . . 32 GLY H . 50827 1 56 . 1 . 1 32 32 GLY N N 15 108.693 0.000 . 1 . . . . . 32 GLY N . 50827 1 57 . 1 . 1 35 35 GLN H H 1 7.789 0.000 . 1 . . . . . 35 GLN H . 50827 1 58 . 1 . 1 35 35 GLN N N 15 120.564 0.000 . 1 . . . . . 35 GLN N . 50827 1 59 . 1 . 1 36 36 ILE H H 1 8.197 0.000 . 1 . . . . . 36 ILE H . 50827 1 60 . 1 . 1 36 36 ILE N N 15 119.592 0.000 . 1 . . . . . 36 ILE N . 50827 1 61 . 1 . 1 37 37 GLN H H 1 8.184 0.000 . 1 . . . . . 37 GLN H . 50827 1 62 . 1 . 1 37 37 GLN N N 15 118.875 0.000 . 1 . . . . . 37 GLN N . 50827 1 63 . 1 . 1 38 38 ALA H H 1 7.597 0.000 . 1 . . . . . 38 ALA H . 50827 1 64 . 1 . 1 38 38 ALA N N 15 120.525 0.000 . 1 . . . . . 38 ALA N . 50827 1 65 . 1 . 1 39 39 VAL H H 1 7.728 0.000 . 1 . . . . . 39 VAL H . 50827 1 66 . 1 . 1 39 39 VAL N N 15 118.377 0.000 . 1 . . . . . 39 VAL N . 50827 1 67 . 1 . 1 40 40 ILE H H 1 7.915 0.000 . 1 . . . . . 40 ILE H . 50827 1 68 . 1 . 1 40 40 ILE N N 15 120.189 0.000 . 1 . . . . . 40 ILE N . 50827 1 69 . 1 . 1 41 41 ASP H H 1 9.508 0.000 . 1 . . . . . 41 ASP H . 50827 1 70 . 1 . 1 41 41 ASP N N 15 123.675 0.000 . 1 . . . . . 41 ASP N . 50827 1 71 . 1 . 1 42 42 ALA H H 1 7.524 0.000 . 1 . . . . . 42 ALA H . 50827 1 72 . 1 . 1 42 42 ALA N N 15 119.713 0.000 . 1 . . . . . 42 ALA N . 50827 1 73 . 1 . 1 43 43 GLY H H 1 8.123 0.000 . 1 . . . . . 43 GLY H . 50827 1 74 . 1 . 1 43 43 GLY N N 15 104.455 0.000 . 1 . . . . . 43 GLY N . 50827 1 75 . 1 . 1 44 44 ALA H H 1 7.281 0.000 . 1 . . . . . 44 ALA H . 50827 1 76 . 1 . 1 44 44 ALA N N 15 117.585 0.000 . 1 . . . . . 44 ALA N . 50827 1 77 . 1 . 1 45 45 LEU H H 1 9.215 0.000 . 1 . . . . . 45 LEU H . 50827 1 78 . 1 . 1 45 45 LEU N N 15 113.849 0.000 . 1 . . . . . 45 LEU N . 50827 1 79 . 1 . 1 47 47 ALA H H 1 7.080 0.000 . 1 . . . . . 47 ALA H . 50827 1 80 . 1 . 1 47 47 ALA N N 15 118.893 0.000 . 1 . . . . . 47 ALA N . 50827 1 81 . 1 . 1 48 48 LEU H H 1 8.106 0.000 . 1 . . . . . 48 LEU H . 50827 1 82 . 1 . 1 48 48 LEU N N 15 118.132 0.000 . 1 . . . . . 48 LEU N . 50827 1 83 . 1 . 1 49 49 VAL H H 1 8.409 0.000 . 1 . . . . . 49 VAL H . 50827 1 84 . 1 . 1 49 49 VAL N N 15 115.999 0.000 . 1 . . . . . 49 VAL N . 50827 1 85 . 1 . 1 50 50 GLN H H 1 7.783 0.000 . 1 . . . . . 50 GLN H . 50827 1 86 . 1 . 1 50 50 GLN N N 15 120.435 0.000 . 1 . . . . . 50 GLN N . 50827 1 87 . 1 . 1 51 51 LEU H H 1 7.753 0.000 . 1 . . . . . 51 LEU H . 50827 1 88 . 1 . 1 51 51 LEU N N 15 119.740 0.000 . 1 . . . . . 51 LEU N . 50827 1 89 . 1 . 1 52 52 LEU H H 1 7.495 0.000 . 1 . . . . . 52 LEU H . 50827 1 90 . 1 . 1 52 52 LEU N N 15 116.430 0.000 . 1 . . . . . 52 LEU N . 50827 1 91 . 1 . 1 53 53 SER H H 1 7.468 0.000 . 1 . . . . . 53 SER H . 50827 1 92 . 1 . 1 53 53 SER N N 15 111.131 0.000 . 1 . . . . . 53 SER N . 50827 1 93 . 1 . 1 54 54 SER H H 1 7.595 0.000 . 1 . . . . . 54 SER H . 50827 1 94 . 1 . 1 54 54 SER N N 15 118.742 0.000 . 1 . . . . . 54 SER N . 50827 1 95 . 1 . 1 56 56 ASN H H 1 8.255 0.000 . 1 . . . . . 56 ASN H . 50827 1 96 . 1 . 1 56 56 ASN N N 15 119.994 0.000 . 1 . . . . . 56 ASN N . 50827 1 97 . 1 . 1 57 57 GLU H H 1 9.073 0.000 . 1 . . . . . 57 GLU H . 50827 1 98 . 1 . 1 57 57 GLU N N 15 126.493 0.000 . 1 . . . . . 57 GLU N . 50827 1 99 . 1 . 1 58 58 GLN H H 1 8.074 0.000 . 1 . . . . . 58 GLN H . 50827 1 100 . 1 . 1 58 58 GLN N N 15 118.861 0.000 . 1 . . . . . 58 GLN N . 50827 1 101 . 1 . 1 59 59 ILE H H 1 7.395 0.000 . 1 . . . . . 59 ILE H . 50827 1 102 . 1 . 1 59 59 ILE N N 15 121.278 0.000 . 1 . . . . . 59 ILE N . 50827 1 103 . 1 . 1 60 60 LEU H H 1 8.244 0.000 . 1 . . . . . 60 LEU H . 50827 1 104 . 1 . 1 60 60 LEU N N 15 120.530 0.000 . 1 . . . . . 60 LEU N . 50827 1 105 . 1 . 1 61 61 GLN H H 1 8.060 0.000 . 1 . . . . . 61 GLN H . 50827 1 106 . 1 . 1 61 61 GLN N N 15 115.690 0.000 . 1 . . . . . 61 GLN N . 50827 1 107 . 1 . 1 62 62 GLU H H 1 7.617 0.000 . 1 . . . . . 62 GLU H . 50827 1 108 . 1 . 1 62 62 GLU N N 15 118.742 0.000 . 1 . . . . . 62 GLU N . 50827 1 109 . 1 . 1 63 63 ALA H H 1 8.918 0.000 . 1 . . . . . 63 ALA H . 50827 1 110 . 1 . 1 63 63 ALA N N 15 123.475 0.000 . 1 . . . . . 63 ALA N . 50827 1 111 . 1 . 1 64 64 LEU H H 1 8.595 0.000 . 1 . . . . . 64 LEU H . 50827 1 112 . 1 . 1 64 64 LEU N N 15 118.590 0.000 . 1 . . . . . 64 LEU N . 50827 1 113 . 1 . 1 65 65 TRP H H 1 8.286 0.000 . 1 . . . . . 65 TRP H . 50827 1 114 . 1 . 1 65 65 TRP N N 15 122.113 0.000 . 1 . . . . . 65 TRP N . 50827 1 115 . 1 . 1 66 66 ALA H H 1 8.071 0.000 . 1 . . . . . 66 ALA H . 50827 1 116 . 1 . 1 66 66 ALA N N 15 121.412 0.000 . 1 . . . . . 66 ALA N . 50827 1 117 . 1 . 1 67 67 LEU H H 1 8.527 0.000 . 1 . . . . . 67 LEU H . 50827 1 118 . 1 . 1 67 67 LEU N N 15 117.435 0.000 . 1 . . . . . 67 LEU N . 50827 1 119 . 1 . 1 68 68 SER H H 1 8.848 0.000 . 1 . . . . . 68 SER H . 50827 1 120 . 1 . 1 68 68 SER N N 15 115.450 0.000 . 1 . . . . . 68 SER N . 50827 1 121 . 1 . 1 69 69 ASN H H 1 7.700 0.000 . 1 . . . . . 69 ASN H . 50827 1 122 . 1 . 1 69 69 ASN N N 15 118.766 0.000 . 1 . . . . . 69 ASN N . 50827 1 123 . 1 . 1 70 70 ILE H H 1 8.068 0.000 . 1 . . . . . 70 ILE H . 50827 1 124 . 1 . 1 70 70 ILE N N 15 122.789 0.000 . 1 . . . . . 70 ILE N . 50827 1 125 . 1 . 1 71 71 ALA H H 1 8.140 0.000 . 1 . . . . . 71 ALA H . 50827 1 126 . 1 . 1 71 71 ALA N N 15 117.755 0.000 . 1 . . . . . 71 ALA N . 50827 1 127 . 1 . 1 72 72 SER H H 1 7.306 0.000 . 1 . . . . . 72 SER H . 50827 1 128 . 1 . 1 72 72 SER N N 15 111.514 0.000 . 1 . . . . . 72 SER N . 50827 1 129 . 1 . 1 73 73 GLY H H 1 7.703 0.000 . 1 . . . . . 73 GLY H . 50827 1 130 . 1 . 1 73 73 GLY N N 15 108.902 0.000 . 1 . . . . . 73 GLY N . 50827 1 131 . 1 . 1 74 74 GLY H H 1 7.892 0.000 . 1 . . . . . 74 GLY H . 50827 1 132 . 1 . 1 74 74 GLY N N 15 105.461 0.000 . 1 . . . . . 74 GLY N . 50827 1 133 . 1 . 1 76 76 GLU H H 1 9.302 0.000 . 1 . . . . . 76 GLU H . 50827 1 134 . 1 . 1 76 76 GLU N N 15 118.894 0.000 . 1 . . . . . 76 GLU N . 50827 1 135 . 1 . 1 77 77 GLN H H 1 7.587 0.000 . 1 . . . . . 77 GLN H . 50827 1 136 . 1 . 1 77 77 GLN N N 15 122.126 0.000 . 1 . . . . . 77 GLN N . 50827 1 137 . 1 . 1 78 78 ILE H H 1 8.297 0.000 . 1 . . . . . 78 ILE H . 50827 1 138 . 1 . 1 78 78 ILE N N 15 119.328 0.000 . 1 . . . . . 78 ILE N . 50827 1 139 . 1 . 1 79 79 GLN H H 1 8.264 0.000 . 1 . . . . . 79 GLN H . 50827 1 140 . 1 . 1 79 79 GLN N N 15 118.154 0.000 . 1 . . . . . 79 GLN N . 50827 1 141 . 1 . 1 80 80 ALA H H 1 7.475 0.000 . 1 . . . . . 80 ALA H . 50827 1 142 . 1 . 1 80 80 ALA N N 15 120.618 0.000 . 1 . . . . . 80 ALA N . 50827 1 143 . 1 . 1 81 81 VAL H H 1 7.577 0.000 . 1 . . . . . 81 VAL H . 50827 1 144 . 1 . 1 81 81 VAL N N 15 119.451 0.000 . 1 . . . . . 81 VAL N . 50827 1 145 . 1 . 1 82 82 ILE H H 1 7.924 0.000 . 1 . . . . . 82 ILE H . 50827 1 146 . 1 . 1 82 82 ILE N N 15 120.123 0.000 . 1 . . . . . 82 ILE N . 50827 1 147 . 1 . 1 83 83 ASP H H 1 9.456 0.000 . 1 . . . . . 83 ASP H . 50827 1 148 . 1 . 1 83 83 ASP N N 15 123.618 0.000 . 1 . . . . . 83 ASP N . 50827 1 149 . 1 . 1 84 84 ALA H H 1 7.527 0.000 . 1 . . . . . 84 ALA H . 50827 1 150 . 1 . 1 84 84 ALA N N 15 119.739 0.000 . 1 . . . . . 84 ALA N . 50827 1 151 . 1 . 1 85 85 GLY H H 1 8.116 0.000 . 1 . . . . . 85 GLY H . 50827 1 152 . 1 . 1 85 85 GLY N N 15 104.461 0.000 . 1 . . . . . 85 GLY N . 50827 1 153 . 1 . 1 86 86 ALA H H 1 7.153 0.000 . 1 . . . . . 86 ALA H . 50827 1 154 . 1 . 1 86 86 ALA N N 15 117.137 0.000 . 1 . . . . . 86 ALA N . 50827 1 155 . 1 . 1 87 87 LEU H H 1 9.362 0.000 . 1 . . . . . 87 LEU H . 50827 1 156 . 1 . 1 87 87 LEU N N 15 113.647 0.000 . 1 . . . . . 87 LEU N . 50827 1 157 . 1 . 1 89 89 ALA H H 1 6.806 0.000 . 1 . . . . . 89 ALA H . 50827 1 158 . 1 . 1 89 89 ALA N N 15 118.607 0.000 . 1 . . . . . 89 ALA N . 50827 1 159 . 1 . 1 90 90 LEU H H 1 8.165 0.000 . 1 . . . . . 90 LEU H . 50827 1 160 . 1 . 1 90 90 LEU N N 15 118.143 0.000 . 1 . . . . . 90 LEU N . 50827 1 161 . 1 . 1 91 91 VAL H H 1 8.396 0.000 . 1 . . . . . 91 VAL H . 50827 1 162 . 1 . 1 91 91 VAL N N 15 116.095 0.000 . 1 . . . . . 91 VAL N . 50827 1 163 . 1 . 1 92 92 GLN H H 1 7.573 0.000 . 1 . . . . . 92 GLN H . 50827 1 164 . 1 . 1 92 92 GLN N N 15 118.844 0.000 . 1 . . . . . 92 GLN N . 50827 1 165 . 1 . 1 93 93 LEU H H 1 7.642 0.000 . 1 . . . . . 93 LEU H . 50827 1 166 . 1 . 1 93 93 LEU N N 15 119.367 0.000 . 1 . . . . . 93 LEU N . 50827 1 167 . 1 . 1 95 95 SER H H 1 7.454 0.000 . 1 . . . . . 95 SER H . 50827 1 168 . 1 . 1 95 95 SER N N 15 111.099 0.000 . 1 . . . . . 95 SER N . 50827 1 169 . 1 . 1 98 98 ASN H H 1 8.332 0.000 . 1 . . . . . 98 ASN H . 50827 1 170 . 1 . 1 98 98 ASN N N 15 120.605 0.000 . 1 . . . . . 98 ASN N . 50827 1 171 . 1 . 1 99 99 GLU H H 1 9.010 0.000 . 1 . . . . . 99 GLU H . 50827 1 172 . 1 . 1 99 99 GLU N N 15 126.077 0.000 . 1 . . . . . 99 GLU N . 50827 1 173 . 1 . 1 100 100 GLN H H 1 8.114 0.000 . 1 . . . . . 100 GLN H . 50827 1 174 . 1 . 1 100 100 GLN N N 15 118.964 0.000 . 1 . . . . . 100 GLN N . 50827 1 175 . 1 . 1 101 101 ILE H H 1 7.390 0.000 . 1 . . . . . 101 ILE H . 50827 1 176 . 1 . 1 101 101 ILE N N 15 121.265 0.000 . 1 . . . . . 101 ILE N . 50827 1 177 . 1 . 1 102 102 LEU H H 1 8.235 0.000 . 1 . . . . . 102 LEU H . 50827 1 178 . 1 . 1 102 102 LEU N N 15 120.532 0.000 . 1 . . . . . 102 LEU N . 50827 1 179 . 1 . 1 103 103 GLN H H 1 8.051 0.000 . 1 . . . . . 103 GLN H . 50827 1 180 . 1 . 1 103 103 GLN N N 15 115.725 0.000 . 1 . . . . . 103 GLN N . 50827 1 181 . 1 . 1 104 104 GLU H H 1 7.713 0.000 . 1 . . . . . 104 GLU H . 50827 1 182 . 1 . 1 104 104 GLU N N 15 118.734 0.000 . 1 . . . . . 104 GLU N . 50827 1 183 . 1 . 1 105 105 ALA H H 1 8.906 0.000 . 1 . . . . . 105 ALA H . 50827 1 184 . 1 . 1 105 105 ALA N N 15 123.521 0.000 . 1 . . . . . 105 ALA N . 50827 1 185 . 1 . 1 106 106 LEU H H 1 8.449 0.000 . 1 . . . . . 106 LEU H . 50827 1 186 . 1 . 1 106 106 LEU N N 15 118.185 0.000 . 1 . . . . . 106 LEU N . 50827 1 187 . 1 . 1 107 107 TRP H H 1 8.270 0.000 . 1 . . . . . 107 TRP H . 50827 1 188 . 1 . 1 107 107 TRP N N 15 122.463 0.000 . 1 . . . . . 107 TRP N . 50827 1 189 . 1 . 1 108 108 ALA H H 1 8.173 0.000 . 1 . . . . . 108 ALA H . 50827 1 190 . 1 . 1 108 108 ALA N N 15 121.170 0.000 . 1 . . . . . 108 ALA N . 50827 1 191 . 1 . 1 109 109 LEU H H 1 8.410 0.000 . 1 . . . . . 109 LEU H . 50827 1 192 . 1 . 1 109 109 LEU N N 15 116.981 0.000 . 1 . . . . . 109 LEU N . 50827 1 193 . 1 . 1 110 110 SER H H 1 8.808 0.000 . 1 . . . . . 110 SER H . 50827 1 194 . 1 . 1 110 110 SER N N 15 115.526 0.000 . 1 . . . . . 110 SER N . 50827 1 195 . 1 . 1 111 111 ASN H H 1 7.755 0.000 . 1 . . . . . 111 ASN H . 50827 1 196 . 1 . 1 111 111 ASN N N 15 118.793 0.000 . 1 . . . . . 111 ASN N . 50827 1 197 . 1 . 1 112 112 ILE H H 1 8.074 0.000 . 1 . . . . . 112 ILE H . 50827 1 198 . 1 . 1 112 112 ILE N N 15 122.792 0.000 . 1 . . . . . 112 ILE N . 50827 1 199 . 1 . 1 113 113 ALA H H 1 8.140 0.000 . 1 . . . . . 113 ALA H . 50827 1 200 . 1 . 1 113 113 ALA N N 15 117.729 0.000 . 1 . . . . . 113 ALA N . 50827 1 201 . 1 . 1 114 114 SER H H 1 7.306 0.000 . 1 . . . . . 114 SER H . 50827 1 202 . 1 . 1 114 114 SER N N 15 111.459 0.000 . 1 . . . . . 114 SER N . 50827 1 203 . 1 . 1 115 115 GLY H H 1 7.701 0.000 . 1 . . . . . 115 GLY H . 50827 1 204 . 1 . 1 115 115 GLY N N 15 108.920 0.000 . 1 . . . . . 115 GLY N . 50827 1 205 . 1 . 1 116 116 GLY H H 1 7.855 0.000 . 1 . . . . . 116 GLY H . 50827 1 206 . 1 . 1 116 116 GLY N N 15 105.544 0.000 . 1 . . . . . 116 GLY N . 50827 1 207 . 1 . 1 118 118 GLU H H 1 9.294 0.000 . 1 . . . . . 118 GLU H . 50827 1 208 . 1 . 1 118 118 GLU N N 15 118.890 0.000 . 1 . . . . . 118 GLU N . 50827 1 209 . 1 . 1 119 119 GLN H H 1 7.523 0.000 . 1 . . . . . 119 GLN H . 50827 1 210 . 1 . 1 119 119 GLN N N 15 122.039 0.000 . 1 . . . . . 119 GLN N . 50827 1 211 . 1 . 1 120 120 ILE H H 1 8.207 0.000 . 1 . . . . . 120 ILE H . 50827 1 212 . 1 . 1 120 120 ILE N N 15 119.586 0.000 . 1 . . . . . 120 ILE N . 50827 1 213 . 1 . 1 121 121 GLN H H 1 8.260 0.000 . 1 . . . . . 121 GLN H . 50827 1 214 . 1 . 1 121 121 GLN N N 15 118.124 0.000 . 1 . . . . . 121 GLN N . 50827 1 215 . 1 . 1 122 122 ALA H H 1 7.474 0.000 . 1 . . . . . 122 ALA H . 50827 1 216 . 1 . 1 122 122 ALA N N 15 120.640 0.000 . 1 . . . . . 122 ALA N . 50827 1 217 . 1 . 1 123 123 VAL H H 1 7.615 0.000 . 1 . . . . . 123 VAL H . 50827 1 218 . 1 . 1 123 123 VAL N N 15 119.475 0.000 . 1 . . . . . 123 VAL N . 50827 1 219 . 1 . 1 124 124 ILE H H 1 7.949 0.000 . 1 . . . . . 124 ILE H . 50827 1 220 . 1 . 1 124 124 ILE N N 15 120.121 0.000 . 1 . . . . . 124 ILE N . 50827 1 221 . 1 . 1 125 125 ASP H H 1 9.456 0.000 . 1 . . . . . 125 ASP H . 50827 1 222 . 1 . 1 125 125 ASP N N 15 123.599 0.000 . 1 . . . . . 125 ASP N . 50827 1 223 . 1 . 1 126 126 ALA H H 1 7.524 0.000 . 1 . . . . . 126 ALA H . 50827 1 224 . 1 . 1 126 126 ALA N N 15 119.750 0.000 . 1 . . . . . 126 ALA N . 50827 1 225 . 1 . 1 127 127 GLY H H 1 8.114 0.000 . 1 . . . . . 127 GLY H . 50827 1 226 . 1 . 1 127 127 GLY N N 15 104.419 0.000 . 1 . . . . . 127 GLY N . 50827 1 227 . 1 . 1 128 128 ALA H H 1 7.114 0.000 . 1 . . . . . 128 ALA H . 50827 1 228 . 1 . 1 128 128 ALA N N 15 116.997 0.000 . 1 . . . . . 128 ALA N . 50827 1 229 . 1 . 1 129 129 LEU H H 1 9.362 0.000 . 1 . . . . . 129 LEU H . 50827 1 230 . 1 . 1 129 129 LEU N N 15 113.670 0.000 . 1 . . . . . 129 LEU N . 50827 1 231 . 1 . 1 131 131 ALA H H 1 6.859 0.000 . 1 . . . . . 131 ALA H . 50827 1 232 . 1 . 1 131 131 ALA N N 15 118.743 0.000 . 1 . . . . . 131 ALA N . 50827 1 233 . 1 . 1 132 132 LEU H H 1 8.172 0.000 . 1 . . . . . 132 LEU H . 50827 1 234 . 1 . 1 132 132 LEU N N 15 118.126 0.000 . 1 . . . . . 132 LEU N . 50827 1 235 . 1 . 1 133 133 VAL H H 1 8.373 0.000 . 1 . . . . . 133 VAL H . 50827 1 236 . 1 . 1 133 133 VAL N N 15 115.978 0.000 . 1 . . . . . 133 VAL N . 50827 1 237 . 1 . 1 134 134 GLN H H 1 7.679 0.000 . 1 . . . . . 134 GLN H . 50827 1 238 . 1 . 1 134 134 GLN N N 15 119.578 0.000 . 1 . . . . . 134 GLN N . 50827 1 239 . 1 . 1 135 135 LEU H H 1 7.680 0.000 . 1 . . . . . 135 LEU H . 50827 1 240 . 1 . 1 135 135 LEU N N 15 119.467 0.000 . 1 . . . . . 135 LEU N . 50827 1 241 . 1 . 1 137 137 SER H H 1 8.169 0.000 . 1 . . . . . 137 SER H . 50827 1 242 . 1 . 1 137 137 SER N N 15 123.274 0.000 . 1 . . . . . 137 SER N . 50827 1 243 . 1 . 1 138 138 SER H H 1 7.577 0.000 . 1 . . . . . 138 SER H . 50827 1 244 . 1 . 1 138 138 SER N N 15 118.362 0.000 . 1 . . . . . 138 SER N . 50827 1 245 . 1 . 1 139 139 PRO N N 15 119.408 0.000 . 1 . . . . . 139 PRO N . 50827 1 246 . 1 . 1 140 140 ASN H H 1 8.322 0.000 . 1 . . . . . 140 ASN H . 50827 1 247 . 1 . 1 140 140 ASN N N 15 120.616 0.000 . 1 . . . . . 140 ASN N . 50827 1 248 . 1 . 1 141 141 GLU H H 1 8.999 0.000 . 1 . . . . . 141 GLU H . 50827 1 249 . 1 . 1 141 141 GLU N N 15 126.069 0.000 . 1 . . . . . 141 GLU N . 50827 1 250 . 1 . 1 142 142 GLN H H 1 8.230 0.000 . 1 . . . . . 142 GLN H . 50827 1 251 . 1 . 1 142 142 GLN N N 15 119.512 0.000 . 1 . . . . . 142 GLN N . 50827 1 252 . 1 . 1 143 143 ILE H H 1 7.384 0.000 . 1 . . . . . 143 ILE H . 50827 1 253 . 1 . 1 143 143 ILE N N 15 121.332 0.000 . 1 . . . . . 143 ILE N . 50827 1 254 . 1 . 1 144 144 LEU H H 1 8.243 0.000 . 1 . . . . . 144 LEU H . 50827 1 255 . 1 . 1 144 144 LEU N N 15 120.475 0.000 . 1 . . . . . 144 LEU N . 50827 1 256 . 1 . 1 145 145 GLN H H 1 7.999 0.000 . 1 . . . . . 145 GLN H . 50827 1 257 . 1 . 1 145 145 GLN N N 15 115.725 0.000 . 1 . . . . . 145 GLN N . 50827 1 258 . 1 . 1 146 146 GLU H H 1 7.784 0.000 . 1 . . . . . 146 GLU H . 50827 1 259 . 1 . 1 146 146 GLU N N 15 118.652 0.000 . 1 . . . . . 146 GLU N . 50827 1 260 . 1 . 1 147 147 ALA H H 1 8.910 0.000 . 1 . . . . . 147 ALA H . 50827 1 261 . 1 . 1 147 147 ALA N N 15 123.486 0.000 . 1 . . . . . 147 ALA N . 50827 1 262 . 1 . 1 148 148 LEU H H 1 8.433 0.000 . 1 . . . . . 148 LEU H . 50827 1 263 . 1 . 1 148 148 LEU N N 15 118.227 0.000 . 1 . . . . . 148 LEU N . 50827 1 264 . 1 . 1 149 149 TRP H H 1 8.271 0.000 . 1 . . . . . 149 TRP H . 50827 1 265 . 1 . 1 149 149 TRP N N 15 122.416 0.000 . 1 . . . . . 149 TRP N . 50827 1 266 . 1 . 1 150 150 ALA H H 1 8.176 0.000 . 1 . . . . . 150 ALA H . 50827 1 267 . 1 . 1 150 150 ALA N N 15 121.149 0.000 . 1 . . . . . 150 ALA N . 50827 1 268 . 1 . 1 151 151 LEU H H 1 8.415 0.000 . 1 . . . . . 151 LEU H . 50827 1 269 . 1 . 1 151 151 LEU N N 15 116.969 0.000 . 1 . . . . . 151 LEU N . 50827 1 270 . 1 . 1 152 152 SER H H 1 8.851 0.000 . 1 . . . . . 152 SER H . 50827 1 271 . 1 . 1 152 152 SER N N 15 114.959 0.000 . 1 . . . . . 152 SER N . 50827 1 272 . 1 . 1 153 153 ASN H H 1 7.908 0.000 . 1 . . . . . 153 ASN H . 50827 1 273 . 1 . 1 153 153 ASN N N 15 118.942 0.000 . 1 . . . . . 153 ASN N . 50827 1 274 . 1 . 1 154 154 ILE H H 1 8.007 0.000 . 1 . . . . . 154 ILE H . 50827 1 275 . 1 . 1 154 154 ILE N N 15 122.548 0.000 . 1 . . . . . 154 ILE N . 50827 1 276 . 1 . 1 155 155 ALA H H 1 8.129 0.000 . 1 . . . . . 155 ALA H . 50827 1 277 . 1 . 1 155 155 ALA N N 15 117.602 0.000 . 1 . . . . . 155 ALA N . 50827 1 278 . 1 . 1 156 156 SER H H 1 7.476 0.000 . 1 . . . . . 156 SER H . 50827 1 279 . 1 . 1 156 156 SER N N 15 112.178 0.000 . 1 . . . . . 156 SER N . 50827 1 280 . 1 . 1 157 157 GLY H H 1 7.702 0.000 . 1 . . . . . 157 GLY H . 50827 1 281 . 1 . 1 157 157 GLY N N 15 108.910 0.000 . 1 . . . . . 157 GLY N . 50827 1 282 . 1 . 1 158 158 GLY H H 1 7.815 0.000 . 1 . . . . . 158 GLY H . 50827 1 283 . 1 . 1 158 158 GLY N N 15 104.980 0.000 . 1 . . . . . 158 GLY N . 50827 1 284 . 1 . 1 160 160 GLU H H 1 9.292 0.000 . 1 . . . . . 160 GLU H . 50827 1 285 . 1 . 1 160 160 GLU N N 15 118.660 0.000 . 1 . . . . . 160 GLU N . 50827 1 286 . 1 . 1 161 161 GLN H H 1 7.514 0.000 . 1 . . . . . 161 GLN H . 50827 1 287 . 1 . 1 161 161 GLN N N 15 122.021 0.000 . 1 . . . . . 161 GLN N . 50827 1 288 . 1 . 1 162 162 ILE H H 1 8.314 0.000 . 1 . . . . . 162 ILE H . 50827 1 289 . 1 . 1 162 162 ILE N N 15 119.317 0.000 . 1 . . . . . 162 ILE N . 50827 1 290 . 1 . 1 163 163 GLN H H 1 8.355 0.000 . 1 . . . . . 163 GLN H . 50827 1 291 . 1 . 1 163 163 GLN N N 15 118.205 0.000 . 1 . . . . . 163 GLN N . 50827 1 292 . 1 . 1 164 164 ALA H H 1 7.460 0.000 . 1 . . . . . 164 ALA H . 50827 1 293 . 1 . 1 164 164 ALA N N 15 120.588 0.000 . 1 . . . . . 164 ALA N . 50827 1 294 . 1 . 1 165 165 VAL H H 1 7.598 0.000 . 1 . . . . . 165 VAL H . 50827 1 295 . 1 . 1 165 165 VAL N N 15 119.573 0.000 . 1 . . . . . 165 VAL N . 50827 1 296 . 1 . 1 166 166 ILE H H 1 7.918 0.000 . 1 . . . . . 166 ILE H . 50827 1 297 . 1 . 1 166 166 ILE N N 15 120.192 0.000 . 1 . . . . . 166 ILE N . 50827 1 298 . 1 . 1 167 167 ASP H H 1 9.506 0.000 . 1 . . . . . 167 ASP H . 50827 1 299 . 1 . 1 167 167 ASP N N 15 123.676 0.000 . 1 . . . . . 167 ASP N . 50827 1 300 . 1 . 1 168 168 ALA H H 1 7.525 0.000 . 1 . . . . . 168 ALA H . 50827 1 301 . 1 . 1 168 168 ALA N N 15 119.724 0.000 . 1 . . . . . 168 ALA N . 50827 1 302 . 1 . 1 169 169 GLY H H 1 8.118 0.000 . 1 . . . . . 169 GLY H . 50827 1 303 . 1 . 1 169 169 GLY N N 15 104.382 0.000 . 1 . . . . . 169 GLY N . 50827 1 304 . 1 . 1 170 170 ALA H H 1 7.111 0.000 . 1 . . . . . 170 ALA H . 50827 1 305 . 1 . 1 170 170 ALA N N 15 117.005 0.000 . 1 . . . . . 170 ALA N . 50827 1 306 . 1 . 1 171 171 LEU H H 1 9.381 0.000 . 1 . . . . . 171 LEU H . 50827 1 307 . 1 . 1 171 171 LEU N N 15 113.268 0.000 . 1 . . . . . 171 LEU N . 50827 1 308 . 1 . 1 173 173 ALA H H 1 6.871 0.000 . 1 . . . . . 173 ALA H . 50827 1 309 . 1 . 1 173 173 ALA N N 15 118.757 0.000 . 1 . . . . . 173 ALA N . 50827 1 310 . 1 . 1 174 174 LEU H H 1 8.217 0.000 . 1 . . . . . 174 LEU H . 50827 1 311 . 1 . 1 174 174 LEU N N 15 118.092 0.000 . 1 . . . . . 174 LEU N . 50827 1 312 . 1 . 1 175 175 VAL H H 1 8.396 0.000 . 1 . . . . . 175 VAL H . 50827 1 313 . 1 . 1 175 175 VAL N N 15 115.995 0.000 . 1 . . . . . 175 VAL N . 50827 1 314 . 1 . 1 176 176 GLN H H 1 7.773 0.000 . 1 . . . . . 176 GLN H . 50827 1 315 . 1 . 1 176 176 GLN N N 15 120.212 0.000 . 1 . . . . . 176 GLN N . 50827 1 316 . 1 . 1 177 177 LEU H H 1 7.758 0.000 . 1 . . . . . 177 LEU H . 50827 1 317 . 1 . 1 177 177 LEU N N 15 120.133 0.000 . 1 . . . . . 177 LEU N . 50827 1 318 . 1 . 1 178 178 LEU H H 1 7.457 0.000 . 1 . . . . . 178 LEU H . 50827 1 319 . 1 . 1 178 178 LEU N N 15 116.488 0.000 . 1 . . . . . 178 LEU N . 50827 1 320 . 1 . 1 179 179 SER H H 1 7.475 0.000 . 1 . . . . . 179 SER H . 50827 1 321 . 1 . 1 179 179 SER N N 15 111.099 0.000 . 1 . . . . . 179 SER N . 50827 1 322 . 1 . 1 180 180 SER H H 1 7.573 0.000 . 1 . . . . . 180 SER H . 50827 1 323 . 1 . 1 180 180 SER N N 15 118.315 0.000 . 1 . . . . . 180 SER N . 50827 1 324 . 1 . 1 182 182 ASN H H 1 8.325 0.000 . 1 . . . . . 182 ASN H . 50827 1 325 . 1 . 1 182 182 ASN N N 15 120.600 0.000 . 1 . . . . . 182 ASN N . 50827 1 326 . 1 . 1 183 183 GLU H H 1 9.061 0.000 . 1 . . . . . 183 GLU H . 50827 1 327 . 1 . 1 183 183 GLU N N 15 126.281 0.000 . 1 . . . . . 183 GLU N . 50827 1 328 . 1 . 1 184 184 GLN H H 1 8.239 0.000 . 1 . . . . . 184 GLN H . 50827 1 329 . 1 . 1 184 184 GLN N N 15 119.480 0.000 . 1 . . . . . 184 GLN N . 50827 1 330 . 1 . 1 185 185 ILE H H 1 7.387 0.000 . 1 . . . . . 185 ILE H . 50827 1 331 . 1 . 1 185 185 ILE N N 15 121.360 0.000 . 1 . . . . . 185 ILE N . 50827 1 332 . 1 . 1 186 186 LEU H H 1 8.241 0.000 . 1 . . . . . 186 LEU H . 50827 1 333 . 1 . 1 186 186 LEU N N 15 120.514 0.000 . 1 . . . . . 186 LEU N . 50827 1 334 . 1 . 1 187 187 GLN H H 1 7.903 0.000 . 1 . . . . . 187 GLN H . 50827 1 335 . 1 . 1 187 187 GLN N N 15 115.656 0.000 . 1 . . . . . 187 GLN N . 50827 1 336 . 1 . 1 188 188 GLU H H 1 7.801 0.000 . 1 . . . . . 188 GLU H . 50827 1 337 . 1 . 1 188 188 GLU N N 15 118.726 0.000 . 1 . . . . . 188 GLU N . 50827 1 338 . 1 . 1 189 189 ALA H H 1 8.897 0.000 . 1 . . . . . 189 ALA H . 50827 1 339 . 1 . 1 189 189 ALA N N 15 123.515 0.000 . 1 . . . . . 189 ALA N . 50827 1 340 . 1 . 1 190 190 LEU H H 1 8.401 0.000 . 1 . . . . . 190 LEU H . 50827 1 341 . 1 . 1 190 190 LEU N N 15 119.148 0.000 . 1 . . . . . 190 LEU N . 50827 1 342 . 1 . 1 191 191 TRP H H 1 8.350 0.000 . 1 . . . . . 191 TRP H . 50827 1 343 . 1 . 1 191 191 TRP N N 15 121.566 0.000 . 1 . . . . . 191 TRP N . 50827 1 344 . 1 . 1 192 192 ALA H H 1 8.174 0.000 . 1 . . . . . 192 ALA H . 50827 1 345 . 1 . 1 192 192 ALA N N 15 121.161 0.000 . 1 . . . . . 192 ALA N . 50827 1 346 . 1 . 1 193 193 LEU H H 1 8.412 0.000 . 1 . . . . . 193 LEU H . 50827 1 347 . 1 . 1 193 193 LEU N N 15 117.005 0.000 . 1 . . . . . 193 LEU N . 50827 1 348 . 1 . 1 194 194 SER H H 1 8.813 0.000 . 1 . . . . . 194 SER H . 50827 1 349 . 1 . 1 194 194 SER N N 15 115.520 0.000 . 1 . . . . . 194 SER N . 50827 1 350 . 1 . 1 195 195 ASN H H 1 7.790 0.000 . 1 . . . . . 195 ASN H . 50827 1 351 . 1 . 1 195 195 ASN N N 15 118.851 0.000 . 1 . . . . . 195 ASN N . 50827 1 352 . 1 . 1 196 196 ILE H H 1 8.078 0.000 . 1 . . . . . 196 ILE H . 50827 1 353 . 1 . 1 196 196 ILE N N 15 122.792 0.000 . 1 . . . . . 196 ILE N . 50827 1 354 . 1 . 1 197 197 ALA H H 1 8.362 0.000 . 1 . . . . . 197 ALA H . 50827 1 355 . 1 . 1 197 197 ALA N N 15 118.425 0.000 . 1 . . . . . 197 ALA N . 50827 1 356 . 1 . 1 198 198 SER H H 1 7.425 0.000 . 1 . . . . . 198 SER H . 50827 1 357 . 1 . 1 198 198 SER N N 15 111.772 0.000 . 1 . . . . . 198 SER N . 50827 1 358 . 1 . 1 199 199 GLY H H 1 7.994 0.000 . 1 . . . . . 199 GLY H . 50827 1 359 . 1 . 1 199 199 GLY N N 15 108.800 0.000 . 1 . . . . . 199 GLY N . 50827 1 360 . 1 . 1 200 200 GLY H H 1 7.939 0.000 . 1 . . . . . 200 GLY H . 50827 1 361 . 1 . 1 200 200 GLY N N 15 104.427 0.000 . 1 . . . . . 200 GLY N . 50827 1 362 . 1 . 1 201 201 ASN H H 1 8.897 0.000 . 1 . . . . . 201 ASN H . 50827 1 363 . 1 . 1 201 201 ASN N N 15 118.616 0.000 . 1 . . . . . 201 ASN N . 50827 1 364 . 1 . 1 202 202 GLU H H 1 9.489 0.000 . 1 . . . . . 202 GLU H . 50827 1 365 . 1 . 1 202 202 GLU N N 15 118.963 0.000 . 1 . . . . . 202 GLU N . 50827 1 366 . 1 . 1 203 203 GLN H H 1 7.385 0.000 . 1 . . . . . 203 GLN H . 50827 1 367 . 1 . 1 203 203 GLN N N 15 121.367 0.000 . 1 . . . . . 203 GLN N . 50827 1 368 . 1 . 1 204 204 LYS H H 1 8.250 0.000 . 1 . . . . . 204 LYS H . 50827 1 369 . 1 . 1 204 204 LYS N N 15 118.186 0.000 . 1 . . . . . 204 LYS N . 50827 1 370 . 1 . 1 205 205 GLN H H 1 8.266 0.000 . 1 . . . . . 205 GLN H . 50827 1 371 . 1 . 1 205 205 GLN N N 15 117.795 0.000 . 1 . . . . . 205 GLN N . 50827 1 372 . 1 . 1 206 206 ALA H H 1 7.472 0.000 . 1 . . . . . 206 ALA H . 50827 1 373 . 1 . 1 206 206 ALA N N 15 121.500 0.000 . 1 . . . . . 206 ALA N . 50827 1 374 . 1 . 1 207 207 VAL H H 1 7.601 0.000 . 1 . . . . . 207 VAL H . 50827 1 375 . 1 . 1 207 207 VAL N N 15 118.775 0.000 . 1 . . . . . 207 VAL N . 50827 1 376 . 1 . 1 208 208 LYS H H 1 7.893 0.000 . 1 . . . . . 208 LYS H . 50827 1 377 . 1 . 1 208 208 LYS N N 15 118.911 0.000 . 1 . . . . . 208 LYS N . 50827 1 378 . 1 . 1 209 209 GLU H H 1 8.846 0.000 . 1 . . . . . 209 GLU H . 50827 1 379 . 1 . 1 209 209 GLU N N 15 121.355 0.000 . 1 . . . . . 209 GLU N . 50827 1 380 . 1 . 1 210 210 ALA H H 1 7.435 0.000 . 1 . . . . . 210 ALA H . 50827 1 381 . 1 . 1 210 210 ALA N N 15 118.954 0.000 . 1 . . . . . 210 ALA N . 50827 1 382 . 1 . 1 211 211 GLY H H 1 7.817 0.000 . 1 . . . . . 211 GLY H . 50827 1 383 . 1 . 1 211 211 GLY N N 15 104.040 0.000 . 1 . . . . . 211 GLY N . 50827 1 384 . 1 . 1 212 212 ALA H H 1 7.108 0.000 . 1 . . . . . 212 ALA H . 50827 1 385 . 1 . 1 212 212 ALA N N 15 117.021 0.000 . 1 . . . . . 212 ALA N . 50827 1 386 . 1 . 1 213 213 LEU H H 1 8.985 0.000 . 1 . . . . . 213 LEU H . 50827 1 387 . 1 . 1 213 213 LEU N N 15 116.311 0.000 . 1 . . . . . 213 LEU N . 50827 1 388 . 1 . 1 214 214 GLU H H 1 8.376 0.000 . 1 . . . . . 214 GLU H . 50827 1 389 . 1 . 1 214 214 GLU N N 15 116.788 0.000 . 1 . . . . . 214 GLU N . 50827 1 390 . 1 . 1 215 215 LYS H H 1 6.825 0.000 . 1 . . . . . 215 LYS H . 50827 1 391 . 1 . 1 215 215 LYS N N 15 115.665 0.000 . 1 . . . . . 215 LYS N . 50827 1 392 . 1 . 1 216 216 LEU H H 1 8.461 0.000 . 1 . . . . . 216 LEU H . 50827 1 393 . 1 . 1 216 216 LEU N N 15 119.929 0.000 . 1 . . . . . 216 LEU N . 50827 1 394 . 1 . 1 217 217 GLU H H 1 8.071 0.000 . 1 . . . . . 217 GLU H . 50827 1 395 . 1 . 1 217 217 GLU N N 15 116.919 0.000 . 1 . . . . . 217 GLU N . 50827 1 396 . 1 . 1 218 218 GLN H H 1 7.565 0.000 . 1 . . . . . 218 GLN H . 50827 1 397 . 1 . 1 218 218 GLN N N 15 118.342 0.000 . 1 . . . . . 218 GLN N . 50827 1 398 . 1 . 1 219 219 LEU H H 1 7.903 0.000 . 1 . . . . . 219 LEU H . 50827 1 399 . 1 . 1 219 219 LEU N N 15 119.514 0.000 . 1 . . . . . 219 LEU N . 50827 1 400 . 1 . 1 220 220 GLN H H 1 7.503 0.000 . 1 . . . . . 220 GLN H . 50827 1 401 . 1 . 1 220 220 GLN N N 15 116.377 0.000 . 1 . . . . . 220 GLN N . 50827 1 402 . 1 . 1 221 221 CYS H H 1 7.599 0.000 . 1 . . . . . 221 CYS H . 50827 1 403 . 1 . 1 221 221 CYS N N 15 110.950 0.000 . 1 . . . . . 221 CYS N . 50827 1 404 . 1 . 1 222 222 HIS H H 1 7.630 0.000 . 1 . . . . . 222 HIS H . 50827 1 405 . 1 . 1 222 222 HIS N N 15 124.450 0.000 . 1 . . . . . 222 HIS N . 50827 1 406 . 1 . 1 223 223 GLU H H 1 8.036 0.000 . 1 . . . . . 223 GLU H . 50827 1 407 . 1 . 1 223 223 GLU N N 15 124.165 0.000 . 1 . . . . . 223 GLU N . 50827 1 408 . 1 . 1 224 224 ASN H H 1 11.682 0.000 . 1 . . . . . 224 ASN H . 50827 1 409 . 1 . 1 224 224 ASN N N 15 124.803 0.000 . 1 . . . . . 224 ASN N . 50827 1 410 . 1 . 1 225 225 GLU H H 1 9.100 0.000 . 1 . . . . . 225 GLU H . 50827 1 411 . 1 . 1 225 225 GLU N N 15 127.851 0.000 . 1 . . . . . 225 GLU N . 50827 1 412 . 1 . 1 226 226 LYS H H 1 8.261 0.000 . 1 . . . . . 226 LYS H . 50827 1 413 . 1 . 1 226 226 LYS N N 15 119.948 0.000 . 1 . . . . . 226 LYS N . 50827 1 414 . 1 . 1 227 227 ILE H H 1 7.225 0.000 . 1 . . . . . 227 ILE H . 50827 1 415 . 1 . 1 227 227 ILE N N 15 120.440 0.000 . 1 . . . . . 227 ILE N . 50827 1 416 . 1 . 1 228 228 GLN H H 1 8.160 0.000 . 1 . . . . . 228 GLN H . 50827 1 417 . 1 . 1 228 228 GLN N N 15 117.971 0.000 . 1 . . . . . 228 GLN N . 50827 1 418 . 1 . 1 229 229 LYS H H 1 7.777 0.000 . 1 . . . . . 229 LYS H . 50827 1 419 . 1 . 1 229 229 LYS N N 15 117.644 0.000 . 1 . . . . . 229 LYS N . 50827 1 420 . 1 . 1 230 230 GLU H H 1 8.057 0.000 . 1 . . . . . 230 GLU H . 50827 1 421 . 1 . 1 230 230 GLU N N 15 119.383 0.000 . 1 . . . . . 230 GLU N . 50827 1 422 . 1 . 1 231 231 ALA H H 1 8.972 0.000 . 1 . . . . . 231 ALA H . 50827 1 423 . 1 . 1 231 231 ALA N N 15 122.550 0.000 . 1 . . . . . 231 ALA N . 50827 1 424 . 1 . 1 232 232 GLN H H 1 8.109 0.000 . 1 . . . . . 232 GLN H . 50827 1 425 . 1 . 1 232 232 GLN N N 15 117.603 0.000 . 1 . . . . . 232 GLN N . 50827 1 426 . 1 . 1 233 233 GLU H H 1 8.255 0.000 . 1 . . . . . 233 GLU H . 50827 1 427 . 1 . 1 233 233 GLU N N 15 119.409 0.000 . 1 . . . . . 233 GLU N . 50827 1 428 . 1 . 1 234 234 ALA H H 1 8.183 0.000 . 1 . . . . . 234 ALA H . 50827 1 429 . 1 . 1 234 234 ALA N N 15 122.057 0.000 . 1 . . . . . 234 ALA N . 50827 1 430 . 1 . 1 235 235 LEU H H 1 8.260 0.000 . 1 . . . . . 235 LEU H . 50827 1 431 . 1 . 1 235 235 LEU N N 15 118.154 0.000 . 1 . . . . . 235 LEU N . 50827 1 432 . 1 . 1 236 236 GLU H H 1 8.020 0.000 . 1 . . . . . 236 GLU H . 50827 1 433 . 1 . 1 236 236 GLU N N 15 119.039 0.000 . 1 . . . . . 236 GLU N . 50827 1 434 . 1 . 1 237 237 LYS H H 1 7.795 0.000 . 1 . . . . . 237 LYS H . 50827 1 435 . 1 . 1 237 237 LYS N N 15 118.819 0.000 . 1 . . . . . 237 LYS N . 50827 1 436 . 1 . 1 238 238 LEU H H 1 7.811 0.000 . 1 . . . . . 238 LEU H . 50827 1 437 . 1 . 1 238 238 LEU N N 15 117.136 0.000 . 1 . . . . . 238 LEU N . 50827 1 438 . 1 . 1 239 239 GLN H H 1 7.688 0.000 . 1 . . . . . 239 GLN H . 50827 1 439 . 1 . 1 239 239 GLN N N 15 116.419 0.000 . 1 . . . . . 239 GLN N . 50827 1 440 . 1 . 1 240 240 SER H H 1 7.695 0.000 . 1 . . . . . 240 SER H . 50827 1 441 . 1 . 1 240 240 SER N N 15 116.404 0.000 . 1 . . . . . 240 SER N . 50827 1 442 . 1 . 1 241 241 HIS H H 1 8.240 0.000 . 1 . . . . . 241 HIS H . 50827 1 443 . 1 . 1 241 241 HIS N N 15 125.725 0.000 . 1 . . . . . 241 HIS N . 50827 1 stop_ save_ #################################### # Chemical shift isotope effects # #################################### save_chem_shift_isotope_effect_1 _Chem_shift_isotope_effect_list.Sf_category chem_shift_isotope_effect _Chem_shift_isotope_effect_list.Sf_framecode chem_shift_isotope_effect_1 _Chem_shift_isotope_effect_list.Entry_ID 50827 _Chem_shift_isotope_effect_list.ID 1 _Chem_shift_isotope_effect_list.Name S221C_YM4A_Tm _Chem_shift_isotope_effect_list.Sample_condition_list_ID 1 _Chem_shift_isotope_effect_list.Sample_condition_list_label $sample_conditions_1 _Chem_shift_isotope_effect_list.Chem_shift_reference_ID . _Chem_shift_isotope_effect_list.Chem_shift_reference_label . _Chem_shift_isotope_effect_list.Isotope_effect_type . _Chem_shift_isotope_effect_list.Isotope_effect_val_units ppm _Chem_shift_isotope_effect_list.Details 'Corresponding pseudocontact shifts (PCSs) of the S221C YM4A mutant tagged with the paramagnetic tag Tm-4R4S-DOTA-M8.' _Chem_shift_isotope_effect_list.Text_data_format text _Chem_shift_isotope_effect_list.Text_data ; 3,H,-0.01100,0.00500,LEU 5,H,-0.00800,0.00500,GLN 6,H,-0.01400,0.00500,MET 8,H,-0.02900,0.00500,GLN 10,H,-0.02500,0.00500,LEU 11,H,-0.02400,0.00500,ASN 14,H,-0.03300,0.00500,ASP 16,H,-0.05100,0.00500,GLN 17,H,-0.04300,0.00500,GLU 18,H,-0.04700,0.00500,LEU 19,H,-0.07700,0.00500,GLN 20,H,-0.05000,0.00500,SER 21,H,-0.04600,0.00500,ALA 22,H,-0.03800,0.00500,LEU 25,H,-0.02400,0.00500,LEU 28,H,-0.03400,0.00500,ILE 29,H,-0.02800,0.00500,ALA 31,H,-0.04900,0.00500,GLY 32,H,-0.04900,0.00500,GLY 37,H,-0.03700,0.00500,GLN 38,H,-0.02200,0.00500,ALA 39,H,-0.01500,0.00500,VAL 40,H,-0.03400,0.00500,ILE 41,H,-0.02500,0.00500,ASP 42,H,-0.04500,0.00500,ALA 43,H,-0.03400,0.00500,GLY 44,H,-0.01200,0.00500,ALA 45,H,-0.01200,0.00500,LEU 47,H,-0.01300,0.00500,ALA 48,H,-0.01200,0.00500,LEU 49,H,-0.05200,0.00500,VAL 50,H,-0.05800,0.00500,GLN 51,H,-0.05500,0.00500,LEU 52,H,-0.05500,0.00500,LEU 57,H,-0.09000,0.00500,GLU 58,H,-0.05600,0.00500,GLN 59,H,-0.06300,0.00500,ILE 60,H,-0.11800,0.00500,LEU 61,H,-0.10900,0.00500,GLN 62,H,-0.05500,0.00500,GLU 63,H,-0.07300,0.00500,ALA 127,H,-0.06700,0.00500,GLY 128,H,-0.06800,0.00500,ALA 129,H,-0.07000,0.00500,LEU 131,H,-0.08000,0.00500,ALA 132,H,-0.15500,0.00500,LEU 133,H,-0.15500,0.00500,VAL 134,H,-0.13200,0.00500,GLN 135,H,-0.11900,0.00500,LEU 158,H,0.07800,0.00500,GLY 169,H,-0.18800,0.00500,GLY 170,H,-0.14800,0.00500,ALA 171,H,-0.17100,0.00500,LEU 193,H,-0.63600,0.00500,LEU 197,H,-0.16500,0.00500,ALA 199,H,0.19100,0.00500,GLY 200,H,0.24700,0.00500,GLY 201,H,0.15100,0.00500,ASN 202,H,0.35400,0.00500,GLU 203,H,0.28900,0.00500,GLN 205,H,0.41200,0.00500,GLN 206,H,0.26700,0.00500,ALA 208,H,0.36300,0.00500,LYS 209,H,0.33000,0.00500,GLU 210,H,0.10200,0.00500,ALA 211,H,0.11400,0.00500,GLY 213,H,0.21600,0.00500,LEU 215,H,-1.27400,0.00500,LYS 216,H,-1.97900,0.00500,LEU 218,H,-7.59900,0.00500,GLN 219,H,-8.97100,0.00500,LEU 225,H,-2.00900,0.00500,GLU 226,H,-1.99500,0.00500,LYS 229,H,-4.37100,0.00500,LYS 231,H,-3.35100,0.00500,ALA 236,H,1.10500,0.00500,GLU 237,H,0.81900,0.00500,LYS 238,H,0.84100,0.00500,LEU 239,H,1.47300,0.00500,GLN 3,N,-0.01300,0.00500,LEU 5,N,-0.00800,0.00500,GLN 6,N,-0.01300,0.00500,MET 8,N,-0.02600,0.00500,GLN 10,N,-0.02600,0.00500,LEU 11,N,-0.02500,0.00500,ASN 14,N,-0.03700,0.00500,ASP 16,N,-0.04800,0.00500,GLN 17,N,-0.04500,0.00500,GLU 18,N,-0.05200,0.00500,LEU 19,N,-0.07600,0.00500,GLN 20,N,-0.04600,0.00500,SER 21,N,-0.04500,0.00500,ALA 22,N,-0.04300,0.00500,LEU 25,N,-0.02500,0.00500,LEU 28,N,-0.03500,0.00500,ILE 29,N,-0.02700,0.00500,ALA 31,N,-0.05300,0.00500,GLY 32,N,-0.05400,0.00500,GLY 37,N,-0.03700,0.00500,GLN 38,N,-0.02500,0.00500,ALA 39,N,-0.01500,0.00500,VAL 40,N,-0.03400,0.00500,ILE 41,N,-0.02700,0.00500,ASP 42,N,-0.04500,0.00500,ALA 43,N,-0.03700,0.00500,GLY 44,N,-0.01400,0.00500,ALA 45,N,-0.01300,0.00500,LEU 47,N,-0.01300,0.00500,ALA 48,N,-0.01100,0.00500,LEU 49,N,-0.04800,0.00500,VAL 50,N,-0.05100,0.00500,GLN 51,N,-0.05200,0.00500,LEU 52,N,-0.05700,0.00500,LEU 57,N,-0.09600,0.00500,GLU 58,N,-0.06300,0.00500,GLN 59,N,-0.06800,0.00500,ILE 60,N,-0.11000,0.00500,LEU 61,N,-0.12100,0.00500,GLN 62,N,-0.06400,0.00500,GLU 63,N,-0.06600,0.00500,ALA 127,N,-0.06700,0.00500,GLY 128,N,-0.06200,0.00500,ALA 129,N,-0.07000,0.00500,LEU 131,N,-0.08100,0.00500,ALA 132,N,-0.14200,0.00500,LEU 133,N,-0.13200,0.00500,VAL 134,N,-0.12300,0.00500,GLN 135,N,-0.11000,0.00500,LEU 158,N,0.07700,0.00500,GLY 169,N,-0.20900,0.00500,GLY 170,N,-0.14000,0.00500,ALA 171,N,-0.18500,0.00500,LEU 193,N,-0.56400,0.00500,LEU 197,N,-0.15500,0.00500,ALA 199,N,0.22400,0.00500,GLY 200,N,0.21100,0.00500,GLY 201,N,0.14000,0.00500,ASN 202,N,0.36100,0.00500,GLU 203,N,0.31800,0.00500,GLN 205,N,0.41000,0.00500,GLN 206,N,0.29800,0.00500,ALA 208,N,0.39300,0.00500,LYS 209,N,0.35900,0.00500,GLU 210,N,0.11500,0.00500,ALA 211,N,0.10600,0.00500,GLY 213,N,0.16800,0.00500,LEU 215,N,-1.68500,0.00500,LYS 216,N,-2.77800,0.00500,LEU 218,N,-12.23000,0.00500,GLN 219,N,-9.93700,0.00500,LEU 225,N,-2.40500,0.00500,GLU 226,N,-2.02800,0.00500,LYS 229,N,-4.51200,0.00500,LYS 231,N,-2.84000,0.00500,ALA 236,N,1.19900,0.00500,GLU 237,N,0.93100,0.00500,LYS 238,N,0.92900,0.00500,LEU 239,N,1.49500,0.00500,GLN ; loop_ _Isotope_effect_experiment.Experiment_ID _Isotope_effect_experiment.Experiment_name _Isotope_effect_experiment.Sample_ID _Isotope_effect_experiment.Sample_label _Isotope_effect_experiment.Sample_state _Isotope_effect_experiment.Entry_ID _Isotope_effect_experiment.Chem_shift_isotope_effect_list_ID 2 '2D 1H-15N HSQC' . . . 50827 1 3 '3D 1H-15N NOESY' . . . 50827 1 stop_ loop_ _Isotope_effect_software.Software_ID _Isotope_effect_software.Software_label _Isotope_effect_software.Method_ID _Isotope_effect_software.Method_label _Isotope_effect_software.Entry_ID _Isotope_effect_software.Chem_shift_isotope_effect_list_ID 1 $software_1 . . 50827 1 2 $software_2 . . 50827 1 stop_ save_